99S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | O32 | sing | 1.43Å | 1.43Å | |
| O32 | C30 | sing | 1.35Å | 1.46Å | |
| C27 | C28 | doub | 1.37Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.37Å | 1.40Å | Aromatic |
| C30 | C28 | sing | 1.46Å | 1.49Å | |
| C30 | O31 | doub | 1.22Å | 1.21Å | |
| C28 | S29 | sing | 1.76Å | 1.73Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.41Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| C26 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.51Å | 1.51Å | |
| N12 | C6 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | C5 | doub | 1.34Å | 1.49Å | Aromatic |
| C25 | S29 | sing | 1.76Å | 1.73Å | Aromatic |
| C25 | C21 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.44Å | |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| C4 | C17 | sing | 1.51Å | 1.52Å | |
| C4 | C14 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.35Å | 1.34Å | |
| C2 | N7 | sing | 1.37Å | 1.33Å | |
| C3 | C8 | sing | 1.43Å | 1.26Å | |
| C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C23 | sing | 1.43Å | 1.27Å | |
| C8 | N9 | trip | 1.14Å | 1.16Å | |
| C23 | N24 | trip | 1.14Å | 1.16Å | |
| C33 | H1 | sing | 1.09Å | 1.10Å | |
| C33 | H2 | sing | 1.09Å | 1.10Å | |
| C33 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N11 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | O32 | C30 | 121.0° | 117.0° |
| O32 | C33 | H1 | 109.5° | 109.5° |
| O32 | C33 | H2 | 109.5° | 109.5° |
| O32 | C33 | H3 | 109.5° | 109.5° |
| O32 | C30 | C28 | 119.6° | 120.0° |
| O32 | C30 | O31 | 118.7° | 120.0° |
| C28 | C27 | C26 | 113.7° | 114.7° |
| C27 | C28 | C30 | 131.6° | 125.2° |
| C27 | C28 | S29 | 109.4° | 109.6° |
| C28 | C27 | H4 | 123.1° | 122.7° |
| C27 | C26 | C25 | 114.1° | 114.8° |
| C26 | C27 | H4 | 123.1° | 122.7° |
| C27 | C26 | H5 | 123.0° | 122.6° |
| C28 | C30 | O31 | 121.8° | 120.0° |
| C30 | C28 | S29 | 119.0° | 125.2° |
| C28 | S29 | C25 | 93.5° | 91.2° |
| N12 | N11 | C10 | 112.6° | 108.1° |
| N11 | N12 | C6 | 104.8° | 108.1° |
| N12 | N11 | H21 | 123.7° | 126.0° |
| N11 | C10 | C13 | 125.3° | 126.2° |
| N11 | C10 | C5 | 107.4° | 107.6° |
| C10 | N11 | H21 | 123.7° | 125.9° |
| C26 | C25 | S29 | 109.3° | 109.7° |
| C26 | C25 | C21 | 131.5° | 125.2° |
| C25 | C26 | H5 | 123.0° | 122.6° |
| C13 | C10 | C5 | 127.3° | 126.2° |
| C10 | C13 | H18 | 109.5° | 109.5° |
| C10 | C13 | H19 | 109.5° | 109.5° |
| C10 | C13 | H20 | 109.5° | 109.4° |
| N12 | C6 | C5 | 114.4° | 108.0° |
| N12 | C6 | O1 | 125.5° | 130.0° |
| C10 | C5 | C6 | 100.9° | 108.1° |
| C10 | C5 | C4 | 134.0° | 129.6° |
| S29 | C25 | C21 | 119.2° | 125.1° |
| C25 | C21 | C22 | 118.3° | 120.1° |
| C25 | C21 | C20 | 122.3° | 120.1° |
| C5 | C6 | O1 | 120.1° | 122.0° |
| C6 | C5 | C4 | 125.1° | 122.2° |
| C6 | O1 | C2 | 118.6° | 117.4° |
| C5 | C4 | C17 | 110.1° | 109.7° |
| C5 | C4 | C14 | 112.3° | 109.7° |
| C5 | C4 | C3 | 108.3° | 108.2° |
| C21 | C22 | C17 | 121.9° | 120.2° |
| C22 | C21 | C20 | 119.3° | 119.8° |
| C21 | C22 | H8 | 119.0° | 119.9° |
| C22 | C17 | C4 | 122.1° | 119.8° |
| C22 | C17 | C18 | 118.0° | 120.3° |
| C17 | C22 | H8 | 119.1° | 119.9° |
| C21 | C20 | C19 | 119.1° | 119.7° |
| C21 | C20 | H6 | 120.4° | 120.1° |
| O1 | C2 | C3 | 123.1° | 124.5° |
| O1 | C2 | N7 | 116.2° | 117.7° |
| C16 | C14 | C4 | 115.3° | 109.5° |
| C16 | C14 | C15 | 108.6° | 109.5° |
| C16 | C14 | H9 | 106.8° | 109.5° |
| C14 | C16 | H10 | 109.5° | 109.5° |
| C14 | C16 | H11 | 109.4° | 109.5° |
| C14 | C16 | H12 | 109.5° | 109.5° |
| C17 | C4 | C14 | 114.3° | 109.7° |
| C17 | C4 | C3 | 104.0° | 109.7° |
| C4 | C17 | C18 | 119.8° | 119.9° |
| C14 | C4 | C3 | 107.3° | 109.7° |
| C4 | C14 | C15 | 112.4° | 109.5° |
| C4 | C14 | H9 | 106.5° | 109.5° |
| C4 | C3 | C2 | 124.2° | 123.0° |
| C4 | C3 | C8 | 119.3° | 118.5° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | H7 | 119.9° | 119.9° |
| C20 | C19 | C18 | 121.5° | 119.8° |
| C20 | C19 | C23 | 120.3° | 120.1° |
| C19 | C20 | H6 | 120.4° | 120.2° |
| C15 | C14 | H9 | 106.7° | 109.4° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.4° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.4° |
| C3 | C2 | N7 | 120.7° | 117.8° |
| C2 | C3 | C8 | 116.5° | 118.4° |
| C2 | N7 | H16 | 109.5° | 120.0° |
| C2 | N7 | H17 | 109.5° | 120.0° |
| C3 | C8 | N9 | 177.9° | 179.9° |
| C18 | C19 | C23 | 118.2° | 120.1° |
| C19 | C18 | H7 | 120.0° | 119.9° |
| C19 | C23 | N24 | 179.6° | 180.0° |
| H1 | C33 | H2 | 109.5° | 109.5° |
| H1 | C33 | H3 | 109.5° | 109.4° |
| H2 | C33 | H3 | 109.4° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H10 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | N7 | H17 | 109.4° | 120.0° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | O32 | C30 | C28 | 56.1° | 180.0° |
| C33 | O32 | C30 | O31 | 122.8° | 0.4° |
| O32 | C33 | H1 | H2 | 120.0° | 120.1° |
| O32 | C33 | H1 | H3 | 120.0° | 120.0° |
| O32 | C33 | H2 | H3 | 120.0° | 120.0° |
| O32 | C30 | C28 | C27 | 24.6° | 180.0° |
| O32 | C30 | C28 | O31 | 178.9° | 179.6° |
| O32 | C30 | C28 | S29 | 153.0° | 0.3° |
| C30 | O32 | C33 | H1 | 180.0° | 180.0° |
| C30 | O32 | C33 | H2 | 60.0° | 59.9° |
| C30 | O32 | C33 | H3 | 60.0° | 60.1° |
| C28 | C27 | C26 | H4 | 180.0° | 180.0° |
| C27 | C28 | C30 | S29 | 177.6° | 179.7° |
| C27 | C28 | C30 | O31 | 156.4° | 0.3° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C27 | C28 | S29 | C25 | 0.7° | 0.3° |
| C28 | C27 | C26 | H5 | 179.7° | 180.0° |
| C26 | C27 | C28 | C30 | 178.5° | 180.0° |
| C26 | C27 | C28 | S29 | 0.7° | 0.3° |
| C27 | C26 | C25 | H5 | 180.0° | 180.0° |
| C27 | C26 | C25 | S29 | 0.3° | 0.2° |
| C27 | C26 | C25 | C21 | 179.0° | 180.0° |
| C30 | C28 | S29 | C25 | 178.8° | 179.9° |
| C30 | C28 | C27 | H4 | 1.5° | 0.0° |
| O31 | C30 | C28 | S29 | 26.0° | 180.0° |
| C28 | S29 | C25 | C26 | 0.6° | 0.3° |
| C28 | S29 | C25 | C21 | 178.8° | 179.9° |
| S29 | C28 | C27 | H4 | 179.3° | 179.8° |
| N12 | N11 | C10 | H21 | 180.0° | 179.9° |
| N12 | N11 | C10 | C13 | 178.8° | 180.0° |
| N12 | N11 | C10 | C5 | 0.5° | 0.0° |
| N11 | N12 | C6 | C5 | 0.3° | 0.0° |
| N11 | N12 | C6 | O1 | 179.8° | 179.8° |
| N11 | C10 | C13 | C5 | 179.1° | 180.0° |
| C10 | N11 | N12 | C6 | 0.5° | 0.0° |
| N11 | C10 | C5 | C6 | 0.2° | 0.0° |
| N11 | C10 | C5 | C4 | 179.0° | 179.9° |
| N11 | C10 | C13 | H18 | 89.6° | 96.4° |
| N11 | C10 | C13 | H19 | 150.4° | 23.7° |
| N11 | C10 | C13 | H20 | 30.4° | 143.6° |
| C26 | C25 | S29 | C21 | 179.4° | 179.7° |
| C26 | C25 | C21 | C22 | 30.5° | 179.7° |
| C26 | C25 | C21 | C20 | 149.0° | 0.0° |
| C25 | C26 | C27 | H4 | 179.7° | 180.0° |
| C13 | C10 | C5 | C6 | 179.0° | 180.0° |
| C13 | C10 | C5 | C4 | 0.2° | 0.1° |
| C10 | C13 | H18 | H19 | 120.0° | 120.0° |
| C10 | C13 | H18 | H20 | 120.0° | 119.9° |
| C10 | C13 | H19 | H20 | 120.0° | 119.9° |
| C13 | C10 | N11 | H21 | 1.2° | 0.1° |
| N12 | C6 | C5 | C10 | 0.1° | 0.0° |
| N12 | C6 | C5 | O1 | 179.9° | 179.8° |
| N12 | C6 | C5 | C4 | 178.9° | 179.9° |
| N12 | C6 | O1 | C2 | 178.6° | 166.8° |
| C6 | N12 | N11 | H21 | 179.5° | 179.9° |
| C10 | C5 | C6 | C4 | 179.0° | 180.0° |
| C10 | C5 | C6 | O1 | 180.0° | 179.8° |
| C10 | C5 | C4 | C17 | 62.0° | 48.4° |
| C10 | C5 | C4 | C14 | 66.6° | 72.2° |
| C10 | C5 | C4 | C3 | 175.1° | 168.1° |
| C5 | C10 | C13 | H18 | 89.5° | 83.6° |
| C5 | C10 | C13 | H19 | 30.5° | 156.3° |
| C5 | C10 | C13 | H20 | 150.5° | 36.4° |
| C5 | C10 | N11 | H21 | 179.5° | 179.9° |
| S29 | C25 | C21 | C22 | 148.8° | 0.0° |
| S29 | C25 | C21 | C20 | 31.8° | 179.7° |
| S29 | C25 | C26 | H5 | 179.7° | 179.7° |
| C25 | C21 | C22 | C20 | 179.4° | 179.7° |
| C25 | C21 | C22 | C17 | 178.8° | 179.7° |
| C25 | C21 | C20 | C19 | 179.6° | 180.0° |
| C21 | C25 | C26 | H5 | 1.0° | 0.0° |
| C25 | C21 | C20 | H6 | 0.4° | 0.1° |
| C25 | C21 | C22 | H8 | 1.2° | 0.0° |
| C5 | C6 | O1 | C2 | 1.3° | 13.0° |
| C6 | C5 | C4 | C17 | 116.6° | 131.7° |
| C6 | C5 | C4 | C14 | 114.9° | 107.7° |
| C6 | C5 | C4 | C3 | 3.5° | 12.0° |
| O1 | C6 | C5 | C4 | 1.0° | 0.2° |
| C6 | O1 | C2 | C3 | 4.0° | 13.3° |
| C6 | O1 | C2 | N7 | 175.5° | 166.7° |
| C5 | C4 | C17 | C22 | 11.9° | 66.7° |
| C5 | C4 | C14 | C16 | 65.2° | 174.0° |
| C5 | C4 | C17 | C14 | 127.5° | 120.6° |
| C5 | C4 | C17 | C3 | 115.8° | 118.8° |
| C5 | C4 | C14 | C3 | 118.9° | 118.7° |
| C5 | C4 | C17 | C18 | 171.3° | 113.9° |
| C5 | C4 | C14 | C15 | 60.0° | 53.9° |
| C5 | C4 | C3 | C2 | 8.7° | 12.2° |
| C5 | C4 | C3 | C8 | 173.6° | 167.8° |
| C5 | C4 | C14 | H9 | 176.6° | 66.0° |
| C21 | C22 | C17 | H8 | 180.0° | 179.7° |
| C21 | C22 | C17 | C4 | 178.4° | 180.0° |
| C21 | C22 | C17 | C18 | 1.5° | 0.6° |
| C22 | C21 | C20 | C19 | 0.2° | 0.3° |
| C22 | C21 | C20 | H6 | 179.8° | 179.7° |
| C17 | C22 | C21 | C20 | 0.6° | 0.6° |
| C22 | C17 | C4 | C18 | 176.8° | 179.4° |
| C22 | C17 | C4 | C14 | 139.3° | 172.7° |
| C22 | C17 | C4 | C3 | 104.0° | 52.1° |
| C22 | C17 | C18 | C19 | 1.5° | 0.4° |
| C22 | C17 | C18 | H7 | 178.5° | 179.7° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C21 | C20 | C19 | C23 | 178.7° | 180.0° |
| C20 | C21 | C22 | H8 | 179.4° | 179.7° |
| O1 | C2 | C3 | C4 | 9.6° | 0.3° |
| O1 | C2 | C3 | N7 | 179.4° | 179.9° |
| O1 | C2 | C3 | C8 | 172.7° | 179.7° |
| O1 | C2 | N7 | H16 | 0.0° | 179.9° |
| O1 | C2 | N7 | H17 | 120.0° | 0.0° |
| C16 | C14 | C4 | C17 | 61.1° | 65.4° |
| C16 | C14 | C4 | C15 | 125.2° | 120.0° |
| C16 | C14 | C4 | H9 | 118.3° | 120.0° |
| C16 | C14 | C4 | C3 | 175.9° | 55.2° |
| C16 | C14 | C15 | H9 | 114.8° | 120.0° |
| C14 | C16 | H10 | H11 | 120.0° | 120.0° |
| C14 | C16 | H10 | H12 | 120.0° | 120.1° |
| C14 | C16 | H11 | H12 | 120.0° | 120.0° |
| C16 | C14 | C15 | H13 | 180.0° | 179.1° |
| C16 | C14 | C15 | H14 | 60.0° | 60.9° |
| C16 | C14 | C15 | H15 | 60.0° | 59.1° |
| C17 | C4 | C14 | C3 | 114.8° | 120.6° |
| C17 | C4 | C14 | C15 | 173.7° | 174.6° |
| C17 | C4 | C3 | C2 | 125.7° | 131.9° |
| C17 | C4 | C3 | C8 | 56.6° | 48.1° |
| C4 | C17 | C18 | C19 | 178.5° | 179.8° |
| C4 | C17 | C18 | H7 | 1.5° | 0.3° |
| C4 | C17 | C22 | H8 | 1.6° | 0.3° |
| C17 | C4 | C14 | H9 | 57.1° | 54.6° |
| C14 | C4 | C17 | C18 | 43.9° | 6.7° |
| C4 | C14 | C15 | H9 | 116.4° | 120.0° |
| C14 | C4 | C3 | C2 | 112.8° | 107.5° |
| C14 | C4 | C3 | C8 | 64.9° | 72.5° |
| C4 | C14 | C16 | H10 | 180.0° | 68.3° |
| C4 | C14 | C16 | H11 | 60.0° | 171.8° |
| C4 | C14 | C16 | H12 | 60.0° | 51.8° |
| C4 | C14 | C15 | H13 | 51.3° | 59.0° |
| C4 | C14 | C15 | H14 | 68.8° | 179.1° |
| C4 | C14 | C15 | H15 | 171.2° | 61.0° |
| C3 | C4 | C17 | C18 | 72.9° | 127.3° |
| C3 | C4 | C14 | C15 | 58.9° | 64.8° |
| C4 | C3 | C2 | C8 | 177.7° | 180.0° |
| C4 | C3 | C2 | N7 | 169.8° | 179.8° |
| C4 | C3 | C8 | N9 | 105.4° | 39.0° |
| C3 | C4 | C14 | H9 | 57.6° | 175.2° |
| C17 | C18 | C19 | C20 | 0.7° | 0.1° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | C23 | 179.6° | 180.0° |
| C18 | C17 | C22 | H8 | 178.5° | 179.7° |
| C20 | C19 | C18 | C23 | 178.9° | 179.9° |
| C20 | C19 | C23 | N24 | 29.8° | 59.3° |
| C20 | C19 | C18 | H7 | 179.3° | 180.0° |
| C15 | C14 | C16 | H10 | 52.9° | 51.8° |
| C15 | C14 | C16 | H11 | 67.1° | 68.2° |
| C15 | C14 | C16 | H12 | 172.9° | 171.8° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H13 | H15 | 120.0° | 119.9° |
| C14 | C15 | H14 | H15 | 120.0° | 119.9° |
| C2 | C3 | C8 | N9 | 72.4° | 141.0° |
| C3 | C2 | N7 | H16 | 179.5° | 0.0° |
| C3 | C2 | N7 | H17 | 59.5° | 180.0° |
| N7 | C2 | C3 | C8 | 7.9° | 0.2° |
| C2 | N7 | H16 | H17 | 120.0° | 179.9° |
| C18 | C19 | C23 | N24 | 149.1° | 120.6° |
| C18 | C19 | C20 | H6 | 179.8° | 180.0° |
| C23 | C19 | C20 | H6 | 1.3° | 0.1° |
| C23 | C19 | C18 | H7 | 0.4° | 0.1° |
| H1 | C33 | H2 | H3 | 120.0° | 120.0° |
| H4 | C27 | C26 | H5 | 0.3° | 0.0° |
| H9 | C14 | C16 | H10 | 61.9° | 171.7° |
| H9 | C14 | C16 | H11 | 178.1° | 51.7° |
| H9 | C14 | C16 | H12 | 58.1° | 68.2° |
| H9 | C14 | C15 | H13 | 65.2° | 61.0° |
| H9 | C14 | C15 | H14 | 174.8° | 59.1° |
| H9 | C14 | C15 | H15 | 54.8° | 179.0° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H13 | C15 | H14 | H15 | 120.0° | 120.0° |
| H18 | C13 | H19 | H20 | 120.0° | 120.1° |
